Fe and Rh Doping Nanoarchitectonics on Properties of Sr2YGaX2O7 Pyrochlore Oxides with a DFT-Based Spin-Polarized Calculation for Optoelectronic and Thermoelectric Applications

This study examined the potential consequences of doping on Sr2YGaRh2O7(X = Fe, Rh) photovoltaic properties. Density functional theory (DFT) was used to calculate pyrochlore oxides' energy band structure and optical characteristics using the full potential linearized augmented plane wave (FP-LAPW) method. The generalized gradient approximation (GGA + U) was utilized to treat the exchange and correlation potential. We studied the metallic atoms Fe, Rh, Y, and Ga orbital electronic states. The utilization of the complex dielectric function facilitated the computation of various optical properties such as the energy band dispersion statistics, absorption coefficient, reflectivity, energy loss function, refractive index, extinction coefficient, and real optical conductivity parameters. We employed Boltzmann transport theory to delve deeper into the electrical transport characteristics (specifically thermoelectric properties) of Fe and Rh-doped pyrochlore oxides in the temperature range of 0-800 K. It is observed that the Sr2YGaRh2O7 compound indicated higher values of ZT 0.9, 1.25 for 50 K and 800 K, respectively. Further, both the compounds exhibit p-type nature as their seebeck coefficient shows a positive region between 50 and 800 K. The materials with strong thermoelectric properties are assumed in high reflectivity zone and potentially effective in solar heating.

Automated summary

This study investigates the photovoltaic properties and thermoelectric performance of Fe and Rh-doped pyrochlore oxides using density functional theory and Boltzmann transport theory. The results show that Sr2YGaRh2O7 compound exhibits high ZT values and p-type nature at high temperature (800 K), making it suitable for solar heating.